methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate

C15H15NO5S — CID 12991952

IUPACmethyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(OC(C)=O)c2ccc(OC)cc2)n1
InChIInChI=1S/C15H15NO5S/c1-9(17)21-13(10-4-6-11(19-2)7-5-10)14-16-12(8-22-14)15(18)20-3/h4-8,13H,1-3H3
InChIKeyWSXTUGZECDFXLG-UHFFFAOYSA-N
MW321.35 g/mol
LogP2.59
Rot. Bonds5

About methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate

methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate (PubChem CID 12991952) has the molecular formula C15H15NO5S and a molecular weight of 321.35 g/mol. Its IUPAC name is methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
PubChem CID12991952
Molecular FormulaC15H15NO5S
Molecular Weight321.35 g/mol
Exact Mass321.07
IUPAC Namemethyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate
SMILESCOC(=O)c1csc(C(OC(C)=O)c2ccc(OC)cc2)n1
InChIInChI=1S/C15H15NO5S/c1-9(17)21-13(10-4-6-11(19-2)7-5-10)14-16-12(8-22-14)15(18)20-3/h4-8,13H,1-3H3
InChIKeyWSXTUGZECDFXLG-UHFFFAOYSA-N
XLogP2.59
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(4-Methoxyphenyl)-1,3-thiazole-4-carbaldehyde
CID 4554836
Ethyl 2-[(4-methoxyphenoxy)methyl]-1,3-thiazole-4-carboxylate
CID 2744008
Ethyl 2-(2,3-dihydro-1-benzofuran-5-yl)-1,3-thiazole-4-carboxylate
CID 2742270
1-[2-(Phenoxymethyl)-4-thiazolyl]ethanone
CID 2744803
Ethyl 2-[2-(4-octylphenoxy)acetyl]-1,3-thiazole-4-carboxylate
CID 118712624
2-[(2R,4aR,5S,6R,7aS)-6-hydroxy-5-[(4-methylphenoxy)methyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-2-yl]-1,3-thiazole-4-carboxylic acid
CID 126495360
7-(2-Isopropyl-thiazol-4-ylmethoxy)-3,4-dimethyl-chromen-2-one
CID 15066947
2-(4-Methoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 2763565
[4-(4-Methoxyphenyl)-1,3-thiazol-2-yl]methyl pivalate
CID 2814902
Ethyl 2-(3,4-dimethoxyphenyl)-1,3-thiazole-4-carboxylate
CID 2763629
2-[2-(4-Methylphenoxymethyl)-1,3-thiazol-4-yl]acetic acid
CID 4980640
Ethyl 2-((4-(1,3-dithiolan-2-yl)phenoxy)methyl)thiazole-4-carboxylate
CID 2743916

Frequently Asked Questions

What is the IUPAC name of methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The IUPAC name of methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate (CID 12991952) is methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The canonical SMILES for methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate is COC(=O)c1csc(C(OC(C)=O)c2ccc(OC)cc2)n1.
What is the InChIKey of methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
The InChIKey is WSXTUGZECDFXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5S/c1-9(17)21-13(10-4-6-11(19-2)7-5-10)14-16-12(8-22-14)15(18)20-3/h4-8,13H,1-3H3.
What are the key properties of methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate?
methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate has a molecular weight of 321.35 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[acetyloxy-(4-methoxyphenyl)methyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 12991952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).